Synthesis, crystal and structural studies of 5-alkynyl-1,2,3-triazoles

Abstract

The structures of diverse 5-alkynyl-1,2,3-triazoles were analyzed by the conventional spectroscopic techniques and corroborated by X-ray diffraction analyses. In addition, Hirshfeld surface analysis was carried out on these compounds, highlighting the presence of π−π stacking interactions together with a C–H–N triazole-methylene interaction observed in compound 3 as the main intermolecular interactions which define the crystal packing and supramolecular network in these compounds. Further theoretical calculations of global descriptors and molecular electrostatic maps demonstrate a charge distribution connecting phenyl substituents, triazole ring and the triple bond which is related to π−π stacking interactions supporting experimental observations.